CID 136170918

Dtxsid60890464

Structural Information

Molecular Formula
C37H42ClN9O7S2
SMILES
CCCCCCCCCCCCNC1=NC(=NC(=N1)Cl)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H42ClN9O7S2/c1-2-3-4-5-6-7-8-9-10-11-22-39-36-41-35(38)42-37(43-36)40-29-18-21-31-25(23-29)24-32(56(52,53)54)33(34(31)48)47-46-27-14-12-26(13-15-27)44-45-28-16-19-30(20-17-28)55(49,50)51/h12-21,23-24,48H,2-11,22H2,1H3,(H,49,50,51)(H,52,53,54)(H2,39,40,41,42,43)
InChIKey
VSKDGNQMWHTFFX-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(dodecylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

823.2337 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.24098 263.4
[M+Na]+ 846.22292 275.0
[M-H]- 822.22642 260.6
[M+NH4]+ 841.26752 267.6
[M+K]+ 862.19686 268.5
[M+H-H2O]+ 806.23096 261.5
[M+HCOO]- 868.23190 268.6
[M+CH3COO]- 882.24755 307.1
[M+Na-2H]- 844.20837 284.3
[M]+ 823.23315 299.9
[M]- 823.23425 299.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.